[
  {
    "molid": "mol14492",
    "smiles": "CN1CCN(C)c2cccc3cccc1c23",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1CC[NH+](C)c2cccc3cccc1c23",
        "std_free_energy": -2.9857451915740967,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+]1CC[NH+](C)c2cccc3cccc1c23",
        "std_free_energy": 6.137962341308594,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.62,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.6199999,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.61999988555908,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]